Shape, polarizability, and metallicity in silicon clusters

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 71, Issue 3, 2005, Pages

  Jackson, K A ^a   Yang, M ^a   Chaudhuri, I ^b   Frauenheim, Th ^b  

^a CENTRAL MICHIGAN UNIVERSITY   (United States)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

JELLIUM MODELS; MOLECULAR ORBITALS; ORBITAL GAP; POLARIZABILITY;

APPROXIMATION THEORY; ATOMS; CRYSTALLINE MATERIALS; GEOMETRY; GROUND STATE; ISOMERS; POLARIZATION;

SILICON;

EID: 18444367396     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.71.033205     Document Type: Article

References (26)

1. I. Stich, R. Car, and M. Parrinello, Phys. Rev. Lett. 63, 2240 (1989).
2. M. F. Jarrold and V. A. Constant, Phys. Rev. Lett. 67, 2994 (1991).
3. R. R. Hudgins, M. Imai, and M. F. Jarrold, J. Chem. Phys. 111, 7865 (1999).
4. K. A. Jackson, M. R. Pederson, D. Porezag, Z. Hajnal and Th. Frauenheim, Phys. Rev. B 55, 2549 (1997).
5. I. Vasiliev, S. Ögüt, and J. R. Chelikowsky, Phys. Rev. Lett. 78, 4805 (1997).
6. K. A. Jackson, M. R. Pederson, C.-Z. Wang, and K. M. Ho, Phys. Rev. A 59, 3685 (1999).
7. K. Deng, J. Yang, and C. T. Chan, Phys. Rev. A 61, 025201 (2000).
8. V. E. Bazterra, M. C. Caputo, and M. B. Ferraro, J. Chem. Phys. 117, 11158 (2002).
9. G. Maroulis and C. Pouchan, Phys. Chem. Chem. Phys. 5, 1992 (2003).
10. G. Maroulis, D. Begue, and C. Pouchan, J. Chem. Phys. 119, 794 (2003).
11. K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988).
12. K. M. Ho et al., Nature (London) 392, 582 (1998).
13. R. Schäfer, S. Schlecht, J. Woenckhaus, and J. A. Becker, Phys. Rev. Lett. 76, 471 (1996).
14. I. Rata, A. A. Shvartsburg, M. Horoi, Th. Frauenheim, K. W. M. Siu, and K. A. Jackson, Phys. Rev. Lett. 85, 546 (2000).
15. K. A. Jackson, M. Horoi, I. Chaudhuri, Th. Frauenheim, and A. A. Shvartsburg, Phys. Rev. Lett. 93, 013401 (2004).
16. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
17. M. R. Pederson and K. A. Jackson, Phys. Rev. B 41, 7453 (1990);
18. K. A. Jackson and M. R. Pederson, ibid. 42, 3276 (1990).
19. Y.-M. Juan, E. Kaxiras, and R. G. Gordon, Phys. Rev. B 51, 9521 (1995).
20. K. A. Jackson (unpublished).
21. M. Brack, Rev. Mod. Phys. 65, 677 (1993).
22. W. A. de Heer, Rev. Mod. Phys. 65, 611 (1993).
23. D. E. Beck, Phys. Rev. B 30, 6935 (1984).
24. J. Guan, M. E. Casida, A. M. Köster, and D. R. Salahub, Phys. Rev. B 52, 2184 (1995).
25. S. P. Apell, J. R. Sabin, S. B. Trickey, and J. Oddershede, Int. J. Quantum Chem. 86, 35 (2002).
26. A polarizability model for jellium ellipsoids was also presented in Ref. [24]. Because an ellipsoid with the same volume and maximum cross section is more prolate than a cylinder, the ellipsoid model predicts a to increase significantly faster with cluster size than the cylinder model. The prolate clusters in Fig. 1 have an approximately constant cross section and are thus are better described as cylinders.